A method is provided for generating new objects having given properties, such as a specific bioactivity (e.g., binding with a specific protein). In some aspects, the method can include: (a) receiving objects (e.g., physical structures) and their properties (e.g., chemical properties, bioactivity properties, etc.) from a dataset; (b) providing the objects and their properties to a machine learning platform, wherein the machine learning platform outputs a trained model; and (c) the machine learning platform takes the trained model and a set of properties and outputs new objects with desired properties. The new objects are different from the received objects. In some aspects, the objects are molecular structures, such as potential active agents, such as small molecule drugs, biological agents, nucleic acids, proteins, antibodies, or other active agents with a desired or defined bioactivity (e.g., binding a specific protein, preferentially over other proteins).
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2. The method of claim 1, further comprising filtering the dataset to remove objects unlikely to have the defined property value.
3. The method of claim 1, wherein the dataset includes structural data for the plurality of objects and property data for the object properties, wherein the property data includes at least one of: binding activity to a specific protein, solubility, or ease of synthesis of the objects.
4. The method of claim 1, further comprising performing a predictive disentanglement between at least two variables with the trained model.
7. The method of claim 1, further comprising performing a joint disentanglement between at least two variables with the trained model.
11. The method of claim 1, further comprising performing a combined disentanglement between at least two variables with the trained model.
16. The method of claim 14, further comprising providing a report identifying the at least one structural analog having the defined property value and identifying the determined defined property value or a plurality of determined properties thereof.
21. The method of claim 20, further comprising performing an in vitro experiment with the physical molecule.
22. The method of claim 20, further comprising performing an in vivo experiment with the physical molecule.
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September 5, 2019
June 20, 2023
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